Lowest singlet excited state geometries, rotational constants and molecular electrostatic potentials of some substituted benzenes: an ab initio study

2000 ◽  
Vol 531 (1-3) ◽  
pp. 249-266 ◽  
Author(s):  
D.M Upadhyay ◽  
M.K Shukla ◽  
P.C Mishra
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Electrostatic Potentials ◽  
Singlet Excited State ◽  
Ab Initio Study ◽  
Molecular Electrostatic Potentials ◽  
Substituted Benzenes ◽  
Rotational Constants

Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems

1993 ◽  
Vol 71 (8) ◽  
pp. 1123-1127 ◽  
Author(s):  
Peter Politzer ◽  
M. Edward Grice ◽  
Jane S. Murray ◽  
Jorge M. Seminario
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Electrostatic Potentials ◽  
Electron Delocalization ◽  
Isodesmic Reaction ◽  
Computational Studies ◽  
Electron Systems ◽  
Molecular Electrostatic Potentials ◽  
Lone Pairs

Ab initio computational studies have been carried out for three molecules that are commonly classed as antiaromatic: cyclobutadiene (1), 1,3-diazacyclobutadiene (7), and 1,4-dihydropyrazine (6). Their dinitro and diamino derivatives were also investigated. Stabilizing or destabilizing energetic effects were quantified by means of the isodesmic reaction procedure at the MP2/6-31G*//HF/3-21G level, and calculated molecular electrostatic potentials (HF/STO-5G//HF/3-21G) were used as a probe of electron delocalization. Our results do not show extensive delocalization in the π systems of any one of the three parent molecules. The destabilization found for 1 and 7 is attributed primarily to strain and to repulsion between the localized π electrons in the C=C and C=N bonds, respectively. However, 6 is significantly stabilized, presumably due to limited delocalization of the nitrogen lone pairs. NH2 groups are highly stabilizing, apparently because of lone pair delocalization. NO2 is neither uniformly stabilizing nor destabilizing.

Methyl Cation Affinity vs Proton Affinity in Substituted Benzenes:  An ab Initio Study

1998 ◽  
Vol 102 (17) ◽  
pp. 2981-2987 ◽  
Author(s):  
Zvonimir B. Maksić ◽  
Mirjana Eckert-Maksić ◽  
Andrea Knežević
Keyword(s):  
Ab Initio ◽  
Proton Affinity ◽  
Ab Initio Study ◽  
Substituted Benzenes ◽  
Cation Affinity ◽  
Methyl Cation

An Ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane

2010 ◽  
Vol 114 (18) ◽  
pp. 5902-5912 ◽  
Author(s):  
Yunlong Zhang ◽  
Shubham Vyas ◽  
Christopher M. Hadad ◽  
Matthew S. Platz
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Ab Initio Study
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